5-(3-acetamidophenyl)furan-2-carboxylic acid

• ChemBase ID: 520306
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: o1c(ccc1c1cc(NC(=O)C)ccc1)C(=O)O
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-8(15)14-10-4-2-3-9(7-10)11-5-6-12(18-11)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: QMNVAWJJKZPCGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-acetamidophenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(3-acetamidophenyl)furan-2-carboxylic acid
• Synonyms: 5-[3-(acetylamino)phenyl]-2-furoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1387043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8386463
• LogD (pH = 7.4): -1.9596055
• Log P: 1.4960122
• Molar Refractivity: 65.5818 cm^3
• Polarizability: 25.366411 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -2.35
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3